LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_TersoffZBL_ByggmastarGranberg_2020_Fe__SM_958863895234_000 # For Simulator : LAMMPS 19 Sep 2019 # Running on : LAMMPS 19 Mar 2020 # Lattice spacing in x,y,z = 3.61227 3.61227 3.61227 Created orthogonal box = (0 -49.6641 0) to (13.5159 49.6641 8.84822) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79252 5.51783 5.89881 Created 507 atoms create_atoms CPU = 0.00040102 secs 507 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79252 5.51783 5.89881 Created 507 atoms create_atoms CPU = 0.00030899 secs 507 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXuQ4Alb/Fe_Byggmastar.tersoff.zbl with DATE: 2018-09-11 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 37 4 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 992 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 37 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4190.927 0 -4190.927 -8218.0639 158 0 -4213.7811 0 -4213.7811 -25610.338 Loop time of 3.98356 on 1 procs for 158 steps with 992 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4190.92703919 -4213.77753449 -4213.78112584 Force two-norm initial, final = 11.3548 0.205277 Force max component initial, final = 2.69038 0.0503519 Final line search alpha, max atom move = 1 0.0503519 Iterations, force evaluations = 158 298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9696 | 3.9696 | 3.9696 | 0.0 | 99.65 Neigh | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.04 Comm | 0.0046091 | 0.0046091 | 0.0046091 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007746 | | | 0.19 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53748 ave 53748 max 53748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53748 Ave neighs/atom = 54.1815 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.399 | 4.399 | 4.399 Mbytes Step Temp E_pair E_mol TotEng Press Volume 158 0 -4213.7811 0 -4213.7811 -25610.338 11878.795 173 0 -4216.0942 0 -4216.0942 -109.27643 11705.079 Loop time of 0.233172 on 1 procs for 15 steps with 992 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4213.78112584 -4216.09182316 -4216.09422278 Force two-norm initial, final = 339.509 2.90407 Force max component initial, final = 315.566 1.90494 Final line search alpha, max atom move = 0.000142426 0.000271312 Iterations, force evaluations = 15 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23164 | 0.23164 | 0.23164 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00128 | | | 0.55 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3439 ave 3439 max 3439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54502 ave 54502 max 54502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54502 Ave neighs/atom = 54.9415 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.46 ghost atom cutoff = 5.46 binsize = 2.73, bins = 5 37 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair tersoff/zbl, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute pair/local, occasional, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.031 | 4.031 | 4.031 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4216.0942 0 -4216.0942 -109.27643 Loop time of 2.14577e-06 on 1 procs for 0 steps with 992 atoms 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.146e-06 | | |100.00 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54714 ave 54714 max 54714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54714 Ave neighs/atom = 55.1552 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.031 | 4.031 | 4.031 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4216.0942 -4216.0942 13.323018 99.328203 8.8450269 -109.27643 -109.27643 -257.02497 121.90831 -192.71265 2.3644123 852.20946 Loop time of 1.90735e-06 on 1 procs for 0 steps with 992 atoms 157.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 27357 ave 27357 max 27357 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54714 ave 54714 max 54714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54714 Ave neighs/atom = 55.1552 Neighbor list builds = 0 Dangerous builds = 0 992 -4216.09422278365 eV 2.36441232426512 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04